Chemical Components in the PDB

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84R : Summary

Code

84R

One-letter code

X

Molecule name

3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

Formula

C16 H16 N4 O2 S

Formal charge

0

Molecular weight

328.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4
SMILES OpenEye OEToolkits 2.0.6 c1csc2c1nc(nc2N3CCOCC3)c4cc(cc(c4)O)N
Canonical SMILES CACTVS 3.385 Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1csc2c1nc(nc2N3CCOCC3)c4cc(cc(c4)O)N

IUPAC InChI

InChI=1S/C16H16N4O2S/c17-11-7-10(8-12(21)9-11)15-18-13-1-6-23-14(13)16(19-15)20-2-4-22-5-3-20/h1,6-9,21H,2-5,17H2

IUPAC InChI key

GTKGIORNQYOWBR-UHFFFAOYSA-N
84R

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-19

Last modified at

2018-04-20

Status

Released

Obsoleted

Not Assigned